CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47319 (13777)

Formula C₁₅H₁₅ClN₄O₆S

MW 414.82

InChIKey NSWAMPCUPHPTTC-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.3704

PSA 144.96

MR 94.9319

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.49831

PM7_Total_Energy_ev -5004.46401

PM7_Electronic_Energy_ev -38726.98562

PM7_Dipole_Debye 5.20946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.308

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 371.85

PM7_COSMO_Volue_cubic_ang 433.84

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 10.308

PM7_Energy_Gap_ev 9.254

PM7_Global_Hardness_ev 4.627

PM7_Global_Softness_ev 0.2161227577263886

PM7_Chemical_Potential_ev -5.681

PM7_Electronigativity_ev 5.681

PM7_Back_Donation_Energy_ev -1.15675

PM7_Electrophilicity_ev 3.4875471147611843

OPENEYE_Name ethyl 2-[(4-chloro-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate

SMILES c1ccc(c(c1)C(=O)OCC)S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC

Canonical_SMILES CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC

InChI 1/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)/f/h19-20H

InChI_3D 1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,9,8,11,10,12,27,17,16,18,19,20,21,22,23,24,25,26/E:(23,24)/F:m/E:m/CRV:27.6/rA:42nCCCCCCCCCCCCCCCNNNNOOOOOOSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;s6;;;;s13;s8d10;d9s10;s10s12;s12;d11;d12;;;s8s14;s11s15;s7s19d22d23;s9;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;/rC:7.8016,-.5176,0;7.8074,.4824,0;6.9356,-1.0177,0;6.9383,.9875,0;;6.0665,-.5126,0;6.0635,.4926,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.551,-1.3876,0;3.4668,1.0001,0;2.8191,-3.3878,0;-1.732,1.0001,0;3.6851,-2.8877,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.3343,1.4976,0;3.6849,-.8877,0;3.464,.0001,0;4.6964,.1305,0;5.7014,1.8597,0;-.8675,1.5026,0;4.5511,-2.3876,0;5.1989,.9951,0;.8674,-1.4976,0;8.2339,-.7689,0;8.2415,.7305,0;6.9348,-1.5177,0;6.9412,1.4875,0;-.4327,-.2506,0;3.0691,-3.8207,0;2.569,-2.9548,0;2.3861,-3.6378,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;3.435,-2.4547,0;3.9351,-3.3207,0;2.6037,2.0026,0;4.3358,1.9976,0;

Duplicates ChEBI47319

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47319.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47319.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47319.sdf

Formula	C₁₅H₁₅ClN₄O₆S
MW	414.82
InChIKey	NSWAMPCUPHPTTC-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.3704
PSA	144.96
MR	94.9319
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.49831
PM7_Total_Energy_ev	-5004.46401
PM7_Electronic_Energy_ev	-38726.98562
PM7_Dipole_Debye	5.20946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.308
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	371.85
PM7_COSMO_Volue_cubic_ang	433.84
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	10.308
PM7_Energy_Gap_ev	9.254
PM7_Global_Hardness_ev	4.627
PM7_Global_Softness_ev	0.2161227577263886
PM7_Chemical_Potential_ev	-5.681
PM7_Electronigativity_ev	5.681
PM7_Back_Donation_Energy_ev	-1.15675
PM7_Electrophilicity_ev	3.4875471147611843
OPENEYE_Name	ethyl 2-[(4-chloro-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILES	c1ccc(c(c1)C(=O)OCC)S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC
Canonical_SMILES	CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC
InChI	1/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)/f/h19-20H
InChI_3D	1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,9,8,11,10,12,27,17,16,18,19,20,21,22,23,24,25,26/E:(23,24)/F:m/E:m/CRV:27.6/rA:42nCCCCCCCCCCCCCCCNNNNOOOOOOSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;s6;;;;s13;s8d10;d9s10;s10s12;s12;d11;d12;;;s8s14;s11s15;s7s19d22d23;s9;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;/rC:7.8016,-.5176,0;7.8074,.4824,0;6.9356,-1.0177,0;6.9383,.9875,0;;6.0665,-.5126,0;6.0635,.4926,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.551,-1.3876,0;3.4668,1.0001,0;2.8191,-3.3878,0;-1.732,1.0001,0;3.6851,-2.8877,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.3343,1.4976,0;3.6849,-.8877,0;3.464,.0001,0;4.6964,.1305,0;5.7014,1.8597,0;-.8675,1.5026,0;4.5511,-2.3876,0;5.1989,.9951,0;.8674,-1.4976,0;8.2339,-.7689,0;8.2415,.7305,0;6.9348,-1.5177,0;6.9412,1.4875,0;-.4327,-.2506,0;3.0691,-3.8207,0;2.569,-2.9548,0;2.3861,-3.6378,0;-1.4808,.5678,0;-1.9833,1.4324,0;-2.1643,.7488,0;3.435,-2.4547,0;3.9351,-3.3207,0;2.6037,2.0026,0;4.3358,1.9976,0;
Duplicates	ChEBI47319
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47319.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47319.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47319.sdf